Dear Amber users,
I want to investigate the effect of surface hydration on the active site
region of an enzyme at different temperatures.
I have already calculated free energy of hydration and also stability of
enzyme by MMPB/GB-SA.
I have a big challenge to calculate free energy of hydration *only at the
active site region of my enzyme .*
(The active site is covered by a solvent accessible lid).
So my question is:
How to calculate free energy of solvation for that mentioned part of a
protein?
I couldn't find any solution for my problem since MMPBSA claculates whole
free energy of solvation
and mask is not defined for this type of calculation.
Any suggestion will be appreciated.
Regards,
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Received on Sun Nov 27 2011 - 20:30:02 PST
